PubChemLite - Smr000013129 (C22H27N5O4)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCCOC)C(=O)NCC4CCCO4

InChI

InChI=1S/C22H27N5O4/c1-14-6-3-8-27-19(14)25-20-17(22(27)29)12-16(18(23)26(20)9-5-10-30-2)21(28)24-13-15-7-4-11-31-15/h3,6,8,12,15,23H,4-5,7,9-11,13H2,1-2H3,(H,24,28)

InChIKey

DSKYCKXZSYCMMV-UHFFFAOYSA-N

Compound name

6-imino-7-(3-methoxypropyl)-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	426.21358	203.1
[M+Na]+	448.19552	211.1
[M-H]-	424.19902	208.8
[M+NH4]+	443.24012	210.9
[M+K]+	464.16946	206.3
[M+H-H2O]+	408.20356	192.2
[M+HCOO]-	470.20450	220.5
[M+CH3COO]-	484.22015	234.2
[M+Na-2H]-	446.18097	205.4
[M]+	425.20575	207.6
[M]-	425.20685	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.21358

203.1

[M+Na]+

448.19552

211.1

[M-H]-

424.19902

208.8

[M+NH4]+

443.24012

210.9

[M+K]+

464.16946

206.3

[M+H-H2O]+

408.20356

192.2

[M+HCOO]-

470.20450

220.5

[M+CH3COO]-

484.22015

234.2

[M+Na-2H]-

446.18097

205.4

[M]+

425.20575

207.6

[M]-

425.20685

207.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Smr000013129

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe